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排序方式: 共有98条查询结果,搜索用时 15 毫秒
1.
Dr. Antonio M. Rodríguez Dr. Pilar Prieto Prof. Antonio de la Hoz Prof. Ángel Díaz-Ortiz D. Raúl Martín Prof. José I. García 《ChemistryOpen》2015,4(3):308-317
The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol−1 and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation. 相似文献
2.
A. de la Hoz C. Pardo J. Elguero M. L. Jimeno 《Monatshefte für Chemie / Chemical Monthly》1992,123(1-2):99-104
Summary The reaction of tetracyanoethylene oxide on one hand and toluene, chlorobenzene, fluorobenzene, anisole, and nitrobenzene, on the other, has been studied. Toluene and the halogenobenzenes yield mixtures of monoadducts, anisole yieldp-methoxyphenylmalononitrile and its dimer and nitrobenzene does not react. These results are discussed with the help of a qualitative orbital model.1H-NMR analysis of some monoadducts has been carried out.
Der Benzolring als Dipolarophil: Reaktionen monosubstituierter Benzole mit Tetracyanoethylenoxid
Zusammenfassung Es wurden die Reaktionen von Tetracyanoethylenoxid mit Toluol, Chlorbenzol, Fluorbenzol, Anisol und Nitrobenzol untersucht. Toluol und die Halogenbenzole ergaben Mischungen von Monoaddukten, Anisol ergabp-Methoxyphenylmalononitril und sein Dimer, Nitrobenzol zeigte keine Reaktion. Diese Resultate werden mit Hilfe eines qualitativen Orbitalmodells diskutiert. Die Analyse einiger Monoaddukte erfolgte mittels1H-NMR-Analyse.相似文献
3.
We describe the preparation of 1,4′-bipyrazolyls and 4-pyrazolylpyrimidines by the reaction of 2-pyrazolyl-3-dimethylamino acrylate and acrylonitrile with double nucleophilic reagents such as hydrazines, urea and guanidine. Reactions were performed under microwave irradiation in 5-60 min. This is a useful procedure for the preparation of valuable compounds with applications in medicinal and coordination chemistry. 相似文献
4.
Microwave irradiation has been successfully applied in organic chemistry. Spectacular accelerations, higher yields under milder reaction conditions and higher product purities have all been reported. Indeed, a number of authors have described success in reactions that do not occur by conventional heating and even modifications of selectivity (chemo-, regio- and stereoselectivity). The effect of microwave irradiation in organic synthesis is a combination of thermal effects, arising from the heating rate, superheating or "hot spots" and the selective absorption of radiation by polar substances. Such phenomena are not usually accessible by classical heating and the existence of non-thermal effects of highly polarizing radiation--the "specific microwave effect"--is still a controversial topic. An overview of the thermal effects and the current state of non-thermal microwave effects is presented in this critical review along with a view on how these phenomena can be effectively used in organic synthesis. 相似文献
5.
6.
An efficient and sustainable microwave-assisted approach for the one-step preparation of a wide range of 1,3,5-triazinyl mono- and bisureas has been developed, combining solvent-free conditions and microwave irradiation. In these conditions the very unreactive amino groups of 1,3,5-triazine-2,4-diamines successfully react with phenylisocyanate to yield selectively mono and bisureas. 相似文献
7.
The identity S(N)2 reactions on nitrogen (see eq 3) with nucleophiles having the general structure H(n)()X(-) where X belongs to the group of nonmetallic elements which do not border the line separating them from the metallic elements (X = F, Cl, Br, I, O, S, Se, N, P, and C) were studied at the G2+ level. The results show that, similarly to the previously observed phenomenon for S(N)2 reaction on carbon (J. Am. Chem. Soc. 1999, 121, 7724), the Periodic Table, through the valence of the element X, controls the intrinsic barrier for the reaction. The average intrinsic barriers obtained for nitrogen substrates were 20, 27, 39, and 57 kcal/mol for the mono-, di-, tri-, and tetravalent X's, respectively. It is also concluded that the intrinsic barriers are similar for N- and C-based substrates and dimethyl substitution on both raises the intrinsic barrier by ca. 10 kcal/mol. 相似文献
8.
Antonio?de?la?Hoz Ana?Sánchez-Migallón María?del?Carmen?Mateo Pilar?Prieto Lourdes?Infantes José?ElgueroEmail author 《Structural chemistry》2005,16(5):485-490
2H-Imidazole derivative 5 has been synthesized and characterized by the X-ray diffraction (XRD) method. The compound crystallizes in the monoclinic space group Cc with cell parameters a = 19.398(1), b = 8.890(1), c = 10.247(1), β = 110.76(1), Z = 4. The molecules are inter-linked through C–H⋅sO and C–H⋅sπ interactions forming infinite chains. 相似文献
9.
Dr. Amey Nimkar Dr. Sandeepan Maity Prof. Robert A Flowers II Prof. Shmaryahu Hoz 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(44):10499-10504
The work described herein compares the effect of additives (HMPA, methanol, ethylene glycol, pinacol, N-methylethanolamine) on thermal and photochemical reactions of samarium diiodide (SmI2). In thermal reactions, additives that coordinate to SmI2 induce a significant increase in reaction rate. In photochemical reactions, the presence of an electronegative atom with a highly localized negative charge on the substrate leads to a rate deceleration. In order to benefit from the columbic interaction with the positively charged samarium cation, these substrates react preferentially by an inner sphere reduction mechanism. The addition of ligands prevents this close interaction causing rate retardation. Furthermore, studies demonstrate that excited state quenching of SmII by ethylene glycol and other additives indicate that it is unlikely to be the major cause for the observed rate retardation. This effect provides a simple diagnostic tool to distinguish between an inner and an outer sphere reduction mechanism. 相似文献
10.